1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid

C10H10N4O6 — CID 107432849

IUPAC1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C(C(=O)O)CN1
InChIInChI=1S/C10H10N4O6/c15-8-4-13(7(3-12-8)10(17)18)9(16)6-1-5(2-11-6)14(19)20/h1-2,7,11H,3-4H2,(H,12,15)(H,17,18)
InChIKeyXQXJOCWCIIMREU-UHFFFAOYSA-N
MW282.21 g/mol
LogP-1.05
Rot. Bonds3

About 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid

1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432849) has the molecular formula C10H10N4O6 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107432849
Molecular FormulaC10H10N4O6
Molecular Weight282.21 g/mol
Exact Mass282.06
IUPAC Name1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C(C(=O)O)CN1
InChIInChI=1S/C10H10N4O6/c15-8-4-13(7(3-12-8)10(17)18)9(16)6-1-5(2-11-6)14(19)20/h1-2,7,11H,3-4H2,(H,12,15)(H,17,18)
InChIKeyXQXJOCWCIIMREU-UHFFFAOYSA-N
XLogP-1.05
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid (CID 107432849) is 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C(C(=O)O)CN1.
What is the InChIKey of 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XQXJOCWCIIMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O6/c15-8-4-13(7(3-12-8)10(17)18)9(16)6-1-5(2-11-6)14(19)20/h1-2,7,11H,3-4H2,(H,12,15)(H,17,18).
What are the key properties of 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid?
1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 282.21 g/mol, XLogP of -1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).